{"id":"https://openalex.org/W7225412426","doi":"https://doi.org/10.1021/acs.jpcb.6c04352","title":"Spin Relaxation Rates of Collagen-Associated Water Using Molecular Dynamics Simulations","display_name":"Spin Relaxation Rates of Collagen-Associated Water Using Molecular Dynamics Simulations","publication_year":2026,"publication_date":"2026-11-06","ids":{"openalex":"https://openalex.org/W7225412426","doi":"https://doi.org/10.1021/acs.jpcb.6c04352"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcb.6c04352","doi":"https://doi.org/10.1021/acs.jpcb.6c04352","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.6c04352","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5161036131","display_name":"Milash G. Heyn","orcid":"https://orcid.org/0009-0003-6198-1797","observed_orcids":["https://orcid.org/0009-0003-6198-1797"]},"institutions":[{"id":"https://openalex.org/I90678064","display_name":"University of Colombo","ror":"https://ror.org/02phn5242","country_code":"LK","type":"education","lineage":["https://openalex.org/I90678064"]}],"countries":["LK"],"is_corresponding":false,"raw_author_name":"Milash G. Heyn","raw_affiliation_strings":["University of Colombo , , ,"],"raw_orcid":"https://orcid.org/0009-0003-6198-1797","affiliations":[{"raw_affiliation_string":"University of Colombo , , ,","institution_ids":["https://openalex.org/I90678064"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045056924","display_name":"Konstantin I. Momot","orcid":"https://orcid.org/0000-0002-5695-153X","observed_orcids":["https://orcid.org/0000-0002-5695-153X"]},"institutions":[{"id":"https://openalex.org/I160993911","display_name":"Queensland University of Technology","ror":"https://ror.org/03pnv4752","country_code":"AU","type":"education","lineage":["https://openalex.org/I160993911"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Konstantin I. Momot","raw_affiliation_strings":["Queensland University of Technology , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Queensland University of Technology , , ,","institution_ids":["https://openalex.org/I160993911"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054192523","display_name":"W. A. Monika Madhavi","orcid":"https://orcid.org/0000-0001-8132-125X","observed_orcids":["https://orcid.org/0000-0001-8132-125X"]},"institutions":[{"id":"https://openalex.org/I12323705","display_name":"The Abdus Salam International Centre for Theoretical Physics (ICTP)","ror":"https://ror.org/009gyvm78","country_code":"IT","type":"facility","lineage":["https://openalex.org/I12323705","https://openalex.org/I1286959531","https://openalex.org/I1293226324","https://openalex.org/I2801247003"]},{"id":"https://openalex.org/I90678064","display_name":"University of Colombo","ror":"https://ror.org/02phn5242","country_code":"LK","type":"education","lineage":["https://openalex.org/I90678064"]}],"countries":["IT","LK"],"is_corresponding":true,"raw_author_name":"W. A. Monika Madhavi","raw_affiliation_strings":["The Abdus Salam International Centre for Theoretical Physics (ICTP) , ,","University of Colombo , , ,"],"raw_orcid":"https://orcid.org/0000-0001-8132-125X","affiliations":[{"raw_affiliation_string":"The Abdus Salam International Centre for Theoretical Physics (ICTP) , ,","institution_ids":["https://openalex.org/I12323705"]},{"raw_affiliation_string":"University of Colombo , , ,","institution_ids":["https://openalex.org/I90678064"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5054192523"],"corresponding_institution_ids":["https://openalex.org/I12323705","https://openalex.org/I90678064"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12603","display_name":"NMR spectroscopy and applications","score":0.8842999935150146,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12603","display_name":"NMR spectroscopy and applications","score":0.8842999935150146,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.0674000009894371,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10378","display_name":"Advanced MRI Techniques and Applications","score":0.012400000356137753,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/collagen","display_name":"collagen","score":0.5950000286102295},{"id":"https://openalex.org/keywords/t1-relaxation","display_name":"T1 relaxation","score":0.7059999704360962},{"id":"https://openalex.org/keywords/t2-relaxation","display_name":"T2 relaxation","score":0.9990000128746033},{"id":"https://openalex.org/keywords/hydration-shell","display_name":"hydration shell","score":0.7409999966621399},{"id":"https://openalex.org/keywords/tropocollagen","display_name":"tropocollagen","score":0.8999999761581421},{"id":"https://openalex.org/keywords/magic-angle-effect","display_name":"magic angle effect","score":0.8130000233650208},{"id":"https://openalex.org/keywords/mri-contrast","display_name":"MRI contrast","score":0.6150000095367432},{"id":"https://openalex.org/keywords/articular-cartilage","display_name":"articular cartilage","score":0.8299999833106995},{"id":"https://openalex.org/keywords/tendons","display_name":"tendons","score":0.7929999828338623},{"id":"https://openalex.org/keywords/redfield-theory","display_name":"Redfield theory","score":0.7300000190734863}],"concepts":[{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.7563999891281128},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.545199990272522},{"id":"https://openalex.org/C13662910","wikidata":"https://www.wikidata.org/wiki/Q193139","display_name":"Trajectory","level":2,"score":0.5267000198364258},{"id":"https://openalex.org/C139210041","wikidata":"https://www.wikidata.org/wiki/Q2145840","display_name":"Resonance (particle physics)","level":2,"score":0.4693000018596649},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.46720001101493835},{"id":"https://openalex.org/C175249596","wikidata":"https://www.wikidata.org/wiki/Q1141224","display_name":"Spin\u2013spin relaxation","level":4,"score":0.4562999904155731},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.45320001244544983},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.3959999978542328},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.39169999957084656},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3873000144958496},{"id":"https://openalex.org/C143409427","wikidata":"https://www.wikidata.org/wiki/Q161238","display_name":"Magnetic resonance imaging","level":2,"score":0.38449999690055847},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.37279999256134033},{"id":"https://openalex.org/C36703968","wikidata":"https://www.wikidata.org/wiki/Q650674","display_name":"Spin\u2013lattice relaxation","level":3,"score":0.3458000123500824},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.34549999237060547},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.33090001344680786},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.3231000006198883},{"id":"https://openalex.org/C2775913793","wikidata":"https://www.wikidata.org/wiki/Q3030793","display_name":"Residence time (fluid dynamics)","level":2,"score":0.3230000138282776},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.3215999901294708},{"id":"https://openalex.org/C2992078993","wikidata":"https://www.wikidata.org/wiki/Q5500348","display_name":"Free water","level":2,"score":0.31060001254081726},{"id":"https://openalex.org/C83042744","wikidata":"https://www.wikidata.org/wiki/Q904043","display_name":"Spin echo","level":3,"score":0.304500013589859},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.2689000070095062},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.26510000228881836},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.26179999113082886},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2599000036716461},{"id":"https://openalex.org/C87976508","wikidata":"https://www.wikidata.org/wiki/Q1498213","display_name":"Microstructure","level":2,"score":0.2567000091075897}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jpcb.6c04352","doi":"https://doi.org/10.1021/acs.jpcb.6c04352","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.6c04352","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320307875","display_name":"Styrelsen f\u00f6r Internationellt Utvecklingssamarbete","ror":"https://ror.org/01fn7me06"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W30334872","https://openalex.org/W1517000366","https://openalex.org/W1519754536","https://openalex.org/W1890886311","https://openalex.org/W1972956856","https://openalex.org/W1981596913","https://openalex.org/W2004775901","https://openalex.org/W2011038175","https://openalex.org/W2013042413","https://openalex.org/W2020067709","https://openalex.org/W2021177750","https://openalex.org/W2027817604","https://openalex.org/W2029667189","https://openalex.org/W2036179908","https://openalex.org/W2038758364","https://openalex.org/W2049546684","https://openalex.org/W2050405300","https://openalex.org/W2070161476","https://openalex.org/W2085718970","https://openalex.org/W2115440428","https://openalex.org/W2120809990","https://openalex.org/W2150981663","https://openalex.org/W2327164976","https://openalex.org/W2331118732","https://openalex.org/W2555173744","https://openalex.org/W2555850176","https://openalex.org/W2771054572","https://openalex.org/W2947283422","https://openalex.org/W2991071620","https://openalex.org/W3046751266","https://openalex.org/W3098473744","https://openalex.org/W4220730621","https://openalex.org/W4308957256","https://openalex.org/W4311667140","https://openalex.org/W4390412730","https://openalex.org/W4394873933","https://openalex.org/W4409329155","https://openalex.org/W7093350244","https://openalex.org/W7161056042"],"related_works":["https://openalex.org/W2050405300","https://openalex.org/W6911434333","https://openalex.org/W4220730621","https://openalex.org/W2555173744","https://openalex.org/W2056236589","https://openalex.org/W2065489751","https://openalex.org/W2081359458","https://openalex.org/W2005640232","https://openalex.org/W2115440428","https://openalex.org/W2166361619"],"abstract_inverted_index":{"Abstract":[0],"Collagenous":[1],"tissues":[2,33],"such":[3],"as":[4],"articular":[5],"cartilage":[6],"and":[7,14,77,115,135,226,276],"tendon":[8],"are":[9,17],"central":[10],"to":[11,51,66,182,201,218,247,271],"joint":[12],"function,":[13],"their":[15],"microstructures":[16],"routinely":[18],"probed":[19],"using":[20,176],"magnetic":[21,70],"resonance":[22,71],"imaging":[23],"(MRI).":[24],"A":[25,96],"key":[26],"feature":[27],"influencing":[28],"MRI":[29,314],"contrast":[30,315],"in":[31,41,189,222,241,289,316],"these":[32],"is":[34,47],"the":[35,42,52,55,68,91,112,129,148,157,190,229,245,248,253,257,266,272],"spin":[36,72,269],"relaxation":[37,73,139,174,231,242,270,284],"behavior":[38,165],"of":[39,44,54,79,100,126,132,150,168,173,186,193,228,234,256,268,286,302],"water":[40,80,101,154,194,261,288],"vicinity":[43],"collagen,":[45],"which":[46],"also":[48],"closely":[49],"linked":[50],"origin":[53],"magic-angle":[56],"effect.":[57],"In":[58],"this":[59,210],"study,":[60],"we":[61],"use":[62],"molecular":[63],"dynamics":[64,236],"simulations":[65],"investigate":[67],"nuclear":[69],"rate":[74],"constants":[75],"1/T1":[76],"1/T2":[78],"protons":[81],"near":[82],"a":[83,103,124,238,278,296],"collagen":[84,151,304],"peptide":[85],"at":[86],"room":[87],"temperature":[88],"by":[89],"evaluating":[90],"zero-frequency":[92],"spectral":[93,213],"density":[94,214],"J(0).":[95],"model":[97],"system":[98],"consisting":[99],"surrounding":[102],"single":[104],"isolated":[105],"tropocollagen":[106],"fragment":[107],"was":[108,180],"employed.":[109],"To":[110,205],"balance":[111],"computational":[113,279],"cost":[114],"statistical":[116],"accuracy,":[117],"trajectory":[118,133,203],"data":[119],"were":[120,216],"systematically":[121,282],"truncated":[122],"following":[123],"series":[125],"tests":[127],"assessing":[128],"relative":[130],"influence":[131,255],"length":[134],"ensemble":[136],"size":[137],"on":[138,260],"estimates":[140],"for":[141,281,312],"bulk":[142,169],"water.":[143,170],"The":[144,293],"results":[145],"indicate":[146],"that":[147,167],"presence":[149],"predominantly":[152],"affects":[153],"molecules":[155,195],"within":[156,196],"first":[158,246],"hydration":[159,198,250,274,291],"shell,":[160,251],"while":[161],"outer":[162],"shells":[163],"exhibit":[164],"approaching":[166],"Accurate":[171],"estimation":[172],"rates":[175,243],"standard":[177],"Redfield":[178],"theory":[179],"found":[181],"be":[183],"challenging":[184],"because":[185],"significant":[187],"variability":[188],"residence":[191],"times":[192],"individual":[197],"shells,":[199],"leading":[200],"uneven":[202],"lengths.":[204],"mitigate":[206],"artifacts":[207],"arising":[208],"from":[209,244],"variability,":[211],"ensemble-averaged":[212],"functions":[215],"fitted":[217],"Lorentzian":[219],"forms,":[220],"resulting":[221],"an":[223],"improved":[224],"stability":[225],"accuracy":[227],"computed":[230],"rates.":[232],"Analysis":[233],"hydration-shell-resolved":[235],"reveals":[237],"monotonic":[239],"decrease":[240],"third":[249],"highlighting":[252],"strong":[254],"protein":[258],"proximity":[259],"dynamics.":[262],"These":[263],"findings":[264],"demonstrate":[265],"sensitivity":[267],"local":[273],"structure":[275],"provide":[277],"framework":[280],"probing":[283],"properties":[285],"collagen-associated":[287],"different":[290],"shells.":[292],"approach":[294],"offers":[295],"pathway":[297],"toward":[298],"more":[299],"realistic":[300],"modeling":[301],"fibrillar":[303],"networks":[305],"under":[306],"varying":[307],"environmental":[308],"conditions":[309],"with":[310],"implications":[311],"interpreting":[313],"collagen-rich":[317],"tissues.":[318]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-11-07T00:00:00"}